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{
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{
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{
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{
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"structure_string": "Ge6 S12\n1.0\n0.000000 5.908682 11.450234\n3.674212 0.000000 11.450234\n3.674212 5.908682 0.000000\nGe S\n6 12\ndirect\n0.989505 0.736269 0.267406 Ge\n0.005011 0.994989 0.994989 Ge\n0.255011 0.244989 0.244989 Ge\n0.006820 0.267406 0.736269 Ge\n0.982594 0.243180 0.260495 Ge\n0.513731 0.260495 0.243180 Ge\n0.668724 0.286436 0.015504 S\n0.645781 0.096183 0.483544 S\n0.963564 0.581276 0.220664 S\n0.322662 0.030498 0.081785 S\n0.774492 0.483544 0.096183 S\n0.219502 0.927338 0.684945 S\n0.234496 0.220664 0.581276 S\n0.029336 0.015504 0.286436 S\n0.565055 0.081785 0.030498 S\n0.766456 0.475508 0.604219 S\n0.153817 0.604219 0.475508 S\n0.168215 0.684945 0.927338 S\n",
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{
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{
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"updated_at": "2021-11-28T01:35:12.536000Z",
"spacegroup": 5
},
{
"id": "mp-1189765",
"created_at": "2022-09-04T14:41:31.396277Z",
"structure_string": "Zr10 In6 Cu2\n1.0\n4.419631 -7.655025 0.000000\n4.419631 7.655025 0.000000\n0.000000 0.000000 5.975422\nZr In Cu\n10 6 2\ndirect\n0.730145 0.730145 0.250000 Zr\n0.269855 0.000000 0.250000 Zr\n0.000000 0.269855 0.250000 Zr\n0.269855 0.269855 0.750000 Zr\n0.730145 0.000000 0.750000 Zr\n0.000000 0.730145 0.750000 Zr\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.378128 0.378128 0.250000 In\n0.621872 0.000000 0.250000 In\n0.000000 0.621872 0.250000 In\n0.621872 0.621872 0.750000 In\n0.378128 0.000000 0.750000 In\n0.000000 0.378128 0.750000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"In",
"Cu"
],
"chemical_system": "Cu-In-Zr",
"density": 7.097770426485773,
"density_atomic": 0.04451857999434163,
"volume": 404.32556479312285,
"volume_molar": 13.527252578059366,
"formula_full": "Zr10 In6 Cu2",
"formula_reduced": "Zr5In3Cu",
"formula_anonymous": "AB3C5",
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"updated_at": "2021-11-28T01:35:24.927000Z",
"spacegroup": 193
},
{
"id": "mp-1245707",
"created_at": "2022-09-04T14:41:31.455317Z",
"structure_string": "Sb2 Te2 N2\n1.0\n3.957449 0.000000 0.000000\n0.000000 3.957449 0.000000\n0.000000 0.000000 9.768461\nSb Te N\n2 2 2\ndirect\n0.500000 0.000000 0.104601 Sb\n0.000000 0.500000 0.895399 Sb\n0.500000 0.000000 0.551224 Te\n0.000000 0.500000 0.448776 Te\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Te",
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],
"chemical_system": "N-Sb-Te",
"density": 5.7171969673233916,
"density_atomic": 0.03921881342830901,
"volume": 152.98780038227946,
"volume_molar": 15.355234474414479,
"formula_full": "Sb2 Te2 N2",
"formula_reduced": "SbTeN",
"formula_anonymous": "ABC",
"energy": -30.88718213,
"energy_per_atom": -5.1478636883333335,
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"updated_at": "2021-11-28T01:35:25.678000Z",
"spacegroup": 129
}
]
}